3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole

C15H15NO — CID 134591223

IUPAC3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CC(c2ccc(C#CC3CC3)cc2)=NO1
InChIInChI=1S/C15H15NO/c1-11-10-15(16-17-11)14-8-6-13(7-9-14)5-4-12-2-3-12/h6-9,11-12H,2-3,10H2,1H3
InChIKeyDKGFNAANVIPDJQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.96
Rot. Bonds1

About 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole

3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 134591223) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole
PubChem CID134591223
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CC(c2ccc(C#CC3CC3)cc2)=NO1
InChIInChI=1S/C15H15NO/c1-11-10-15(16-17-11)14-8-6-13(7-9-14)5-4-12-2-3-12/h6-9,11-12H,2-3,10H2,1H3
InChIKeyDKGFNAANVIPDJQ-UHFFFAOYSA-N
XLogP2.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole (CID 134591223) is 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole is CC1CC(c2ccc(C#CC3CC3)cc2)=NO1.
What is the InChIKey of 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is DKGFNAANVIPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-11-10-15(16-17-11)14-8-6-13(7-9-14)5-4-12-2-3-12/h6-9,11-12H,2-3,10H2,1H3.
What are the key properties of 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 225.29 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 134591223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).